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Linear-scaling density-functional theory with tens of thousands of atoms : expanding the scope and scale of calculations with ONETEP
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Hine, Nicholas, Haynes, Peter D., Mostofi, Arash A., Skylaris, Chris-Kriton and Payne, Mike C. (2009) Linear-scaling density-functional theory with tens of thousands of atoms : expanding the scope and scale of calculations with ONETEP. Computer Physics Communications, 180 (7). pp. 1041-1053. doi:10.1016/j.cpc.2008.12.023 ISSN 0010-4655.
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Official URL: http://dx.doi.org/10.1016/j.cpc.2008.12.023
Abstract
ONETEP is an ab initio electronic structure package for total energy calculations within density-functional theory. It combines ‘linear scaling’, in that the total computational effort scales only linearly with system size, with ‘plane-wave’ accuracy, in that the convergence of the total energy is systematically improvable in the manner typical of conventional plane-wave pseudopotential methods. We present recent progress on improving the performance, and thus in effect the feasible scope and scale, of calculations with ONETEP on parallel computers comprising large clusters of commodity servers. Our recent improvements make calculations of tens of thousands of atoms feasible, even on fewer than 100 cores. Efficient scaling with number of atoms and number of cores is demonstrated up to 32,768 atoms on 64 cores.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Journal or Publication Title: | Computer Physics Communications | ||||
Publisher: | Elsevier Science BV | ||||
ISSN: | 0010-4655 | ||||
Official Date: | 2009 | ||||
Dates: |
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Volume: | 180 | ||||
Number: | 7 | ||||
Page Range: | pp. 1041-1053 | ||||
DOI: | 10.1016/j.cpc.2008.12.023 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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